2-hydroxy-1-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]ethan-1-one

• ChemBase编号: 471081
• 分子式: C18H24N2O2
• 平均质量: 300.39536
• 单一同位素质量: 300.18377802
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)C)N1CCC2CC1)C(=O)CO
• Canonical SMILES: OCC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)C
• InChI: InChI=1S/C18H24N2O2/c1-12-2-4-13(5-3-12)15-10-20(16(22)11-21)17-14-6-8-19(9-7-14)18(15)17/h2-5,14-15,17-18,21H,6-11H2,1H3/t15-,17+,18+/m0/s1
• InChIKey: SJBLSOKGVZHCFH-CGTJXYLNSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-1-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]ethan-1-one
• IUPAC传统名: 2-hydroxy-1-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]ethanone
• 别名: 2-[(3R*,3aR*,7aR*)-3-(4-methylphenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]-2-oxoethanol

理论计算性质

JChem

• Acid pKa: 13.630972
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7103031
• LogD (pH = 7.4): 0.05811674
• Log P: 1.0502156
• 摩尔折射率: 86.051 cm^3
• 极化性: 33.515156 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.91
• LOG S: -3.02
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 2